Single Particle Dynamics at the Liquid-Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl4 System

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00521910" target="_blank" >RIV/61388963:_____/20:00521910 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10642" target="_blank" >https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b10642</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.9b10642" target="_blank" >10.1021/acs.jpcc.9b10642</a>

Result language
angličtina
Original language name
Single Particle Dynamics at the Liquid-Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl4 System
Original language description
We investigate the single particle dynamics in the molecular layers at the interface between two immiscible liquids by computer simulation, using water and carbon tetrachloride (CCl4) as two prototypical fluids. The steric restriction, imposed by the presence of CCl4, slows down the dynamics of the surface water molecules, and vice versa, as compared with the corresponding liquid-vapor interfaces. The presence of CCl4, however, restricts also the orientational freedom of the surface water molecules, resulting in fewer inlayer and more out-of-layer hydrogen-bonded neighbors, eventually promoting the exchange of water molecules between the surface layer and the bulk phase. On the contrary, the vicinity of the aqueous phase stabilizes the CCl4 molecules in the surface layer, resulting in a considerably larger mean surface residence time with respect to the liquid-vapor interface of CCl4. All of these results consistently show that the interface between the two liquids is, in terms of dynamical properties, of monomolecular width, as in this respect the second layer already behaves very similarly to the bulk liquid phase.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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